2,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 416883
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(c(cn1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H20N4OS/c1-11-5-6-16-14(7-11)15(8-12(2)21-16)17(23)19-9-13-10-20-18(24-4)22(13)3/h5-8,10H,9H2,1-4H3,(H,19,23)
• InChIKey: WQWKVUQMKKNKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.201905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8118846
• LogD (pH = 7.4): 2.9107249
• Log P: 2.9121559
• 摩尔折射率: 98.1609 cm^3
• 极化性: 38.224506 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4